Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
T_Molecular_covalent_structure_builder_for_protein_martini< Molecular_covalent_structure_ > Class Template Reference

Builds a covalent structure from a given model. More...

#include <Molecular_covalent_structure_builder_for_protein_martini.hpp>

Public Member Functions

template<class Residue_info >
Particle_rep add_water (const Residue_info &residue_info, Molecular_covalent_structure &S) const

Detailed Description

template<class Molecular_covalent_structure_>
class SBL::CSB::T_Molecular_covalent_structure_builder_for_protein_martini< Molecular_covalent_structure_ >

Builds a covalent structure from a given model.

Builds a covalent structure from a given model with the Martini representation. The input is a map from chain identifiers to list of pairs (res_id, res_name) representing the residues.

Template Parameters
CovalentStructureRepresentation of a covalent structure of a conformation.

Member Function Documentation

◆ add_water()

T_Molecular_covalent_structure_builder_for_protein_martini< Molecular_covalent_structure >::Particle_rep add_water ( const Residue_info &  residue_info,
Molecular_covalent_structure &  S 
) const

Adds a water molecule to the covalent structure and returns the oxygen / HOH particle.